Poly[aqua­hemi(μ4-oxalato)[μ3-5-(pyrazin-2-yl)tetra­zolato]cadmium(II)]

Zhang, C.; Wang, T.-T.

doi:10.1107/S1600536810027406

Volume 66
Part 8
Page m945
August 2010

Received 5 July 2010
Accepted 10 July 2010
Online 17 July 2010

Key indicators
Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R = 0.023
wR = 0.056
Data-to-parameter ratio = 10.5
Details

Poly[aquahemi(₄-oxalato)[₃-5-(pyrazin-2-yl)tetrazolato]cadmium(II)]

Chen Zhang ^a ^* and Ting-Ting Wang ^b

^aSchool of Chemistry and Environment, South China Normal University, Guangzhou 510006, People's Republic of China, and ^bSchool of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, People's Republic of China
Correspondence e-mail: zhangchen723@yahoo.com.cn

In the title polymeric complex, [Cd(C₅H₃N₆)(C₂O₄)_0.5(H₂O)]_n, the Cd^II ion is coordinated by four O atoms and three N atoms from two 5-(pyrazin-2-yl)tetrazolate ligands, two oxalate ligands and one water molecule, displaying a distorted monocapped octahedral geometry. The bridging ligands link metal centres, forming a three-dimensional network which is stabilized by intermolecular O-HN hydrogen-bonding interactions.

Related literature

For related structures, see: Deng et al. (2007); Zeng et al. (2007). For graph-set notation, see: Bernstein et al. (1995).

Experimental

Crystal data

[Cd(C₅H₃N₆)(C₂O₄)_0.5(H₂O)]
M_r = 321.56
Monoclinic, P 2₁ /n
a = 5.8801 (1) Å
b = 13.1286 (2) Å
c = 11.5647 (2) Å
= 94.867 (1)°
V = 889.55 (3) Å³
Z = 4
Mo K radiation
= 2.46 mm^-1
T = 296 K
0.24 × 0.22 × 0.19 mm

Data collection

Bruker APEXII area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 2008a) T_min = 0.590, T_max = 0.652
7467 measured reflections
1588 independent reflections
1566 reflections with I > 2(I)
R_int = 0.031

Refinement

R[F² > 2(F²)] = 0.023
wR(F²) = 0.056
S = 1.19
1588 reflections
151 parameters
3 restraints
H atoms treated by a mixture of independent and constrained refinement
_max = 0.33 e Å^-3
_min = -0.77 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1W-H2WN4ⁱ	0.82 (3)	2.08 (3)	2.897 (4)	174 (4)
O1W-H1WN3ⁱⁱ	0.82 (3)	1.93 (3)	2.757 (4)	179 (5)
Symmetry codes: (i) $[-x+{\script{1\over 2}}, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (ii) $[x-{\script{1\over 2}}, -y+{\script{3\over 2}}, z-{\script{1\over 2}}]$ .

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008b); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008b); molecular graphics: SHELXTL (Sheldrick, 2008b); software used to prepare material for publication: SHELXTL.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: RZ2474 ).

Acknowledgements

The author acknowledges South China Normal University for supporting this work.

References

Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.
Bruker (2004). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Deng, H., Qiu, Y.-C., Zeng, R.-H. & Sun, F. (2007). Acta Cryst. E63, m450-m451.
Sheldrick, G. M. (2008a). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008b). Acta Cryst. A64, 112-122.
Zeng, R.-H., Qiu, Y.-C., Liu, Z.-H., Li, Y.-H. & Deng, H. (2007). Acta Cryst. E63, m1591.

metal-organic compounds

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